Sr5Nd2Bi

Alexandria ALEX

Alex-ID: agm012789691 · 空间群: Pbam (#55)

Alexandria Database API

基础信息

化学式

Sr5Nd2Bi

Alex-ID

agm012789691

元素数

位点数

空间群

Pbam (#55)

晶系

orthorhombic

体积

1,507.29

Å³

晶胞参数 a

7.3601

晶胞参数 b

10.5966

晶胞参数 c

19.3260

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Sr5Nd2Bi

20.00 · 62.5%

8.00 · 25.0%

4.00 · 12.5%

能量与稳定性

凸包上方能量

0.2050

eV/atom

形成能

-0.0872

eV/atom

校正后总能量

-90.2841

原始总能量

-90.2841

电子结构

间接带隙

0.0000

直接带隙

0.0149

费米能级态密度

42.0239

总磁矩

0.0044

μB

其他信息

原型 ID

AB2C5_1009_spg55

分解产物

Sr5Bi3 Sr Nd

计算时间

2024-07-14 00:38:26.613683

引用参考

Alexandria 官方页面

https://alexandria.icams.rub.de/

参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm012789691).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX

@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm012789691
data_agm012789691
_cell_length_a     7.36014
_cell_length_b     10.59663
_cell_length_c     19.32604
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1507.28942
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Sr1 Sr 0.50000 0.77337 0.50000 1.00000
  Sr2 Sr 0.00000 0.22663 0.00000 1.00000
  Sr3 Sr 0.50000 0.22663 0.50000 1.00000
  Sr4 Sr 0.00000 0.77337 0.00000 1.00000
  Sr5 Sr 0.22784 0.50000 0.87176 1.00000
  Sr6 Sr 0.77216 0.50000 0.12824 1.00000
  Sr7 Sr 0.27216 0.50000 0.37176 1.00000
  Sr8 Sr 0.72784 0.50000 0.62824 1.00000
  Sr9 Sr 0.19557 0.00000 0.84691 1.00000
  Sr10 Sr 0.80443 0.00000 0.15309 1.00000
  Sr11 Sr 0.30443 0.00000 0.34691 1.00000
  Sr12 Sr 0.69557 0.00000 0.65309 1.00000
  Sr13 Sr 0.21695 0.71807 0.68856 1.00000
  Sr14 Sr 0.78305 0.71807 0.31144 1.00000
  Sr15 Sr 0.28305 0.28193 0.18856 1.00000
  Sr16 Sr 0.71695 0.28193 0.81144 1.00000
  Sr17 Sr 0.78305 0.28193 0.31144 1.00000
  Sr18 Sr 0.21695 0.28193 0.68856 1.00000
  Sr19 Sr 0.71695 0.71807 0.81144 1.00000
  Sr20 Sr 0.28305 0.71807 0.18856 1.00000
  Nd1 Nd 0.50000 0.71621 0.00000 1.00000
  Nd2 Nd 0.00000 0.28379 0.50000 1.00000
  Nd3 Nd 0.50000 0.28379 0.00000 1.00000
  Nd4 Nd 0.00000 0.71621 0.50000 1.00000
  Nd5 Nd 0.64542 0.00000 0.93455 1.00000
  Nd6 Nd 0.35458 0.00000 0.06545 1.00000
  Nd7 Nd 0.85458 0.00000 0.43455 1.00000
  Nd8 Nd 0.14542 0.00000 0.56545 1.00000
  Bi1 Bi 0.26813 0.50000 0.55823 1.00000
  Bi2 Bi 0.73187 0.50000 0.44177 1.00000
  Bi3 Bi 0.23187 0.50000 0.05823 1.00000
  Bi4 Bi 0.76813 0.50000 0.94177 1.00000

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